2-(carbamoylamino)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 644172
• 分子式: C10H17N5O3
• 平均质量: 255.27368
• 单一同位素质量: 255.13313943
• SMILES: n1c(noc1C(C)C)CN(C(=O)CNC(=O)N)C
• Canonical SMILES: NC(=O)NCC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C10H17N5O3/c1-6(2)9-13-7(14-18-9)5-15(3)8(16)4-12-10(11)17/h6H,4-5H2,1-3H3,(H3,11,12,17)
• InChIKey: NAJHFDKJJMMORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.111692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3999268
• LogD (pH = 7.4): -0.39992687
• Log P: -0.39992678
• 摩尔折射率: 64.121 cm^3
• 极化性: 23.81577 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.36
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5